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BDBM50627548

E3L064003
Internal ID: BDB064003
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064003/BDB064003.sdf
Basic Properties
Compound ID
E3L064003
Internal ID
BDB064003
Molecular formula
C21H17N5O2S
Molecular weight
403.467000
Exact mass
403.110296
XLogP
3.1441
TPSA
86.6900
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 257.00000000 nM
1 activity record(s) imported
InChIKey
HGMCNIGKEVZHFM-IUXPMGMMSA-N
SMILES
CC(=O)N1CCc2ccc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cc21
Aliases
BDBM50627548 (preferred) (4Z)-2-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one (source_name) BDBM50627548 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627548 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627548 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2ccc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064003/BDB064003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064003/BDB064003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064003/BDB064003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064003/BDB064003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064003/BDB064003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50627548 IC50 257 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1